2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C28H39N5O4 — CID 71219692

IUPAC2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2cc3n(n2)CC(C)(C(=O)NC2CCCC2)N(CCC)C3=O)cc1
InChIInChI=1S/C28H39N5O4/c1-4-6-16-37-22-13-11-20(12-14-22)18-29-25(34)23-17-24-26(35)32(15-5-2)28(3,19-33(24)31-23)27(36)30-21-9-7-8-10-21/h11-14,17,21H,4-10,15-16,18-19H2,1-3H3,(H,29,34)(H,30,36)
InChIKeyQGAVKOXMZDSSGB-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.68
Rot. Bonds11

About 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 71219692) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID71219692
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCCCCOc1ccc(CNC(=O)c2cc3n(n2)CC(C)(C(=O)NC2CCCC2)N(CCC)C3=O)cc1
InChIInChI=1S/C28H39N5O4/c1-4-6-16-37-22-13-11-20(12-14-22)18-29-25(34)23-17-24-26(35)32(15-5-2)28(3,19-33(24)31-23)27(36)30-21-9-7-8-10-21/h11-14,17,21H,4-10,15-16,18-19H2,1-3H3,(H,29,34)(H,30,36)
InChIKeyQGAVKOXMZDSSGB-UHFFFAOYSA-N
XLogP3.68
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide with MolForge

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Related Compounds

(6R)-2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-5-ethyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744304
(6S)-6-N-cyclopentyl-5-ethyl-2-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744206
(6R)-5-butyl-6-N-cyclopentyl-6-methyl-4-oxo-2-N-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744475
2-N,6-N-dicyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46279096
(6R)-2-N,6-N-dicyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744327
(6R)-6-N-cyclopentyl-5-ethyl-2-N-[(4-ethylphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744289
(6S)-2-N-(1,3-benzodioxol-5-ylmethyl)-5-butyl-6-N-cyclopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744462
2-N-(1,3-benzodioxol-5-ylmethyl)-5-butyl-6-N-cyclopentyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758741
5-butyl-6-N-cyclopentyl-2-N-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758732
(6R)-5-butyl-6-N-cyclopentyl-6-methyl-2-N-[2-(4-methylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744485
(6R)-5-butyl-6-N-cyclopentyl-2-N-[(2-ethoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744525
2-N-benzyl-6-N-cyclopentyl-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758536

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 71219692) is 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CCCCOc1ccc(CNC(=O)c2cc3n(n2)CC(C)(C(=O)NC2CCCC2)N(CCC)C3=O)cc1.
What is the InChIKey of 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is QGAVKOXMZDSSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-4-6-16-37-22-13-11-20(12-14-22)18-29-25(34)23-17-24-26(35)32(15-5-2)28(3,19-33(24)31-23)27(36)30-21-9-7-8-10-21/h11-14,17,21H,4-10,15-16,18-19H2,1-3H3,(H,29,34)(H,30,36).
What are the key properties of 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-butoxyphenyl)methyl]-6-N-cyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 71219692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).